MMsINC Database Search


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MMsINC code: MMs01397790

Type: Neutral
Formula: C₁₆H₁₅N₅O₃S₃

SMILES:

s1cc(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C

InChI:

InChI=1/C16H15N5O3S3/c1-11-9-25-16(19-11)26-10-14(22)20-12-3-5-13(6-4-12)27(23,24)21-15-17-7-2-8-18-15/h2-9H,10H2,1H3,(H,20,22)(H,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0264 kcal/mol

Physical Properties
Molecular Weight: 421.526 g/mol	logS: -5.35391	SlogP: 2.77312	Reactive groups: 0

Topological Properties
Globularity: 0.0225909	Sterimol/B1: 3.06169	Sterimol/B2: 4.02724	Sterimol/B3: 5.16244
Sterimol/B4: 5.17501	Sterimol/L: 21.1307

Surface and Volume Properties
Accessible surface: 649.359	Positive charged surface: 357.446	Negative charged surface: 291.913	Volume: 349.25
Hydrophobic surface: 430.097	Hydrophilic surface: 219.262

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.